ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate

C8H11F3N4O2 — CID 115519663

IUPACethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-2-17-7(16)6-12-13-14-15(6)5-3-4-8(9,10)11/h2-5H2,1H3
InChIKeyWAWCVVRJZHLIEV-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.19
Rot. Bonds5

About ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate

ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate (PubChem CID 115519663) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate
PubChem CID115519663
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Nameethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCCC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c1-2-17-7(16)6-12-13-14-15(6)5-3-4-8(9,10)11/h2-5H2,1H3
InChIKeyWAWCVVRJZHLIEV-UHFFFAOYSA-N
XLogP1.19
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate (CID 115519663) is ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCCC(F)(F)F.
What is the InChIKey of ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate?
The InChIKey is WAWCVVRJZHLIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c1-2-17-7(16)6-12-13-14-15(6)5-3-4-8(9,10)11/h2-5H2,1H3.
What are the key properties of ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate?
ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate has a molecular weight of 252.20 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4,4-trifluorobutyl)tetrazole-5-carboxylate is sourced from PubChem (CID 115519663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).